Methanol activation catalyzed by Pt7, Pt3Cu4, and Cu7 clusters: A density functional theory investigation

Methanol activation catalyzed by Pt7, Pt3Cu4, and Cu7 clusters: A density functional theory... Metal clusters were considered as excellent catalysts for methanol dissociation. In this work, two main decomposition mechanisms of methanol on Pt7, Pt3Cu4, and Cu7 clusters were investigated by the density functional theory. One was methanol direct dehydrogenation, and the other was non‐CO‐involved oxidation. Stable adsorption configurations, elementary reaction barriers, the potential energy surface (PES), and the charge analysis were elucidated. The results showed that on Pt7 cluster, methanol was favorable for direct decomposition. On Pt3Cu4 and Cu7 clusters, methanol was inclined to the pathway of non‐CO‐involved oxidation. All the transition‐state energies and the final‐state energies were related in a linear, including those for the clusters. The results may be useful for computational design and catalysts optimization. http://www.deepdyve.com/assets/images/DeepDyve-Logo-lg.png Applied Organometallic Chemistry Wiley

Methanol activation catalyzed by Pt7, Pt3Cu4, and Cu7 clusters: A density functional theory investigation

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Publisher
Wiley Subscription Services, Inc., A Wiley Company
Copyright
Copyright © 2018 John Wiley & Sons, Ltd.
ISSN
0268-2605
eISSN
1099-0739
D.O.I.
10.1002/aoc.4197
Publisher site
See Article on Publisher Site

Abstract

Metal clusters were considered as excellent catalysts for methanol dissociation. In this work, two main decomposition mechanisms of methanol on Pt7, Pt3Cu4, and Cu7 clusters were investigated by the density functional theory. One was methanol direct dehydrogenation, and the other was non‐CO‐involved oxidation. Stable adsorption configurations, elementary reaction barriers, the potential energy surface (PES), and the charge analysis were elucidated. The results showed that on Pt7 cluster, methanol was favorable for direct decomposition. On Pt3Cu4 and Cu7 clusters, methanol was inclined to the pathway of non‐CO‐involved oxidation. All the transition‐state energies and the final‐state energies were related in a linear, including those for the clusters. The results may be useful for computational design and catalysts optimization.

Journal

Applied Organometallic ChemistryWiley

Published: Jan 1, 2018

Keywords: ; ; ; ;

References

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